Record Information |
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Version | 1.0 |
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Created at | 2021-06-20 18:57:05 UTC |
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Updated at | 2021-06-30 00:06:33 UTC |
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NP-MRD ID | NP0035531 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 8alpha-acetoxy-13,14,15,16-tetranorlabdan-12-oic acid-18,6alpha-olide |
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Provided By | JEOL Database![JEOL Logo](/attributions/jeol_logo.png) |
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Description | 8alpha-acetoxy-13,14,15,16-tetranorlabdan-12-oic acid-18,6alpha-olide is found in Salvia sahendica. It was first documented in 2010 (Moghaddam, F. M., et al.). |
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Structure | [H]OC(=O)C([H])([H])[C@@]1([H])[C@@](OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]2([H])OC(=O)[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]23[H] InChI=1S/C18H26O6/c1-10(19)24-18(4)9-11-14-16(2,12(18)8-13(20)21)6-5-7-17(14,3)15(22)23-11/h11-12,14H,5-9H2,1-4H3,(H,20,21)/t11-,12+,14-,16+,17+,18+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C18H26O6 |
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Average Mass | 338.4000 Da |
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Monoisotopic Mass | 338.17294 Da |
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IUPAC Name | 2-[(1S,4R,8S,9R,10R,12S)-10-(acetyloxy)-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.0^{4,12}]dodecan-9-yl]acetic acid |
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Traditional Name | [(1S,4R,8S,9R,10R,12S)-10-(acetyloxy)-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.0^{4,12}]dodecan-9-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | [H]OC(=O)C([H])([H])[C@@]1([H])[C@@](OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]2([H])OC(=O)[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]23[H] |
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InChI Identifier | InChI=1S/C18H26O6/c1-10(19)24-18(4)9-11-14-16(2,12(18)8-13(20)21)6-5-7-17(14,3)15(22)23-11/h11-12,14H,5-9H2,1-4H3,(H,20,21)/t11-,12+,14-,16+,17+,18+/m0/s1 |
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InChI Key | ILOQYDUUSAMWPH-GBAYEQMKSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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Salvia sahendica | JEOL database | - Moghaddam, F. M., et al, J. Nat. Prod. 73, 1601 (2010)
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Chemical Taxonomy |
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Classification | Not classified |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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